Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions

Journal of Chemical Physics

Volumn 131, Issue 15, 2009, Pages

  Hansen, Mikkel Bo ^a   Christiansen, Ove ^a   Hättig, Christof ^b  

^a AARHUS UNIVERSITY   (Denmark)

^b RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYSIS METHOD; ANHARMONIC; BORN-OPPENHEIMER; FIRST HYPERPOLARIZABILITIES; FREQUENCY-DEPENDENT; LINEAR RESPONSE FUNCTIONS; QUADRATIC RESPONSE; QUADRATIC RESPONSE FUNCTIONS; SUM-OVER-STATES; TRANSITION PROPERTIES; VIBRATIONAL CONFIGURATION-INTERACTION; VIBRATIONAL CONTRIBUTIONS; VIBRATIONAL STATE;

WAVE FUNCTIONS;

EID: 70449337974     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3246349     Document Type: Article

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